sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate

C13H7F17NNaO3 — CID 23686495

IUPACsodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate
SMILESCN(CCC(=O)[O-])C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C13H8F17NO3.Na/c1-31(3-2-4(32)33)5(34)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;/h2-3H2,1H3,(H,32,33);/q;+1/p-1
InChIKeyVMDLYFPBBQJEOH-UHFFFAOYSA-M
MW571.16 g/mol
LogP0.60
Rot. Bonds10

About sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate

sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate (PubChem CID 23686495) has the molecular formula C13H7F17NNaO3 and a molecular weight of 571.16 g/mol. Its IUPAC name is sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate
PubChem CID23686495
Molecular FormulaC13H7F17NNaO3
Molecular Weight571.16 g/mol
Exact Mass571.01
IUPAC Namesodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate
SMILESCN(CCC(=O)[O-])C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C13H8F17NO3.Na/c1-31(3-2-4(32)33)5(34)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;/h2-3H2,1H3,(H,32,33);/q;+1/p-1
InChIKeyVMDLYFPBBQJEOH-UHFFFAOYSA-M
XLogP0.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.16
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Sodium lauroyl methylaminopropionate
CID 23679011
n-(perfluoro-1-oxononyl)-n-methylglycine sodium salt
CID 138394920
n-ethyl-n-(perfluoro-1-oxoheptyl)-glycine sodium salt
CID 138396252
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoyl)-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-beta-alanine
CID 11491613
sodium N-decanoyl-N-methyl-beta-alaninate
CID 129854394
3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl(methyl)amino]propanoic acid
CID 13878813
Sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
CID 142689007
Methyl 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoate
CID 101722587
Sodium 3-[methyl(octanoyl)amino]propanoate
CID 102117325

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate?
The IUPAC name of sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate (CID 23686495) is sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate.
What is the SMILES notation for sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate?
The canonical SMILES for sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate is CN(CCC(=O)[O-])C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate?
The InChIKey is VMDLYFPBBQJEOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F17NO3.Na/c1-31(3-2-4(32)33)5(34)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;/h2-3H2,1H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate?
sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate has a molecular weight of 571.16 g/mol, XLogP of 0.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate is sourced from PubChem (CID 23686495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).